Electronic Structure of Ordered and Disordered Cu50Pd50 and Cu75Pd25 Alloys

Abstract

ABSTRACTWe present the electronic density of states (DOS) in ordered and disordered Cu50Pd50 and Cu75Pd25 alloys calculated by using the linear muffin-tin orbitals (LMTO) method. For ordered alloys the results are obtained via self-consistent LMTO method. We then show how the LMTO parameters for pure Cu and pure Pd can be appropriately transferred to the ordered alloy calculation to produce results in excellent agreement with the self-consistent calculation. For disordered alloys we present the electronic DOS calculated via LMTO-recursion and LMTO-CPA methods, and study the effect of the deviation from the ideal lattice structure, due to different sizes of the Cu and the Pd atoms, on the DOS of these alloys. We also discuss how the scheme of transferring parameters from the pure components to the alloy can be used in the calculation for the disordered phase.